7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C12H10N4OS2 — CID 6624675

IUPAC7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(SCc3ccccc3)nn2c1=O
InChIInChI=1S/C12H10N4OS2/c1-8-10(17)16-11(14-13-8)19-12(15-16)18-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyHYPSUBDPZHEVIG-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.15
Rot. Bonds3

About 7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 6624675) has the molecular formula C12H10N4OS2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID6624675
Molecular FormulaC12H10N4OS2
Molecular Weight290.37 g/mol
Exact Mass290.03
IUPAC Name7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(SCc3ccccc3)nn2c1=O
InChIInChI=1S/C12H10N4OS2/c1-8-10(17)16-11(14-13-8)19-12(15-16)18-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyHYPSUBDPZHEVIG-UHFFFAOYSA-N
XLogP2.15
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 6624675) is 7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1nnc2sc(SCc3ccccc3)nn2c1=O.
What is the InChIKey of 7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is HYPSUBDPZHEVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS2/c1-8-10(17)16-11(14-13-8)19-12(15-16)18-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 290.37 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 6624675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).